Gaussian Cube Files

I see that Marvin will support the Gaussian Cube file format, but in your description of the format you say that "volumetric" elements are ignored. Does this mean that you are only reading the atomic coordinates?





If this is the case, there isn't much point in the Cube file, since the purpose of this format is to display orbital surfaces and other similar surfaces that are encoded in the "volumetric" data.





Or, am I missing something?

Indeed, volumetric elements are ignored in the present implementation. However, MarvinSpace, ChemAxon's 3D molecule visualization tool will support grid data stored in the cube file (among others).





MarvinSpace is under development, the grid support you are asking for will be available around March 16. MarvinSpace demo versions are frequently released, these pre-releases are announced in the MarvinSpace forum: http://www.chemaxon.hu/forum/forum32.html





MarvinSpace demo pages are located at: http://www.chemaxon.hu/shared/MarvinSpace/





Regards,


Miklos